ChemSpider 2D Image | 1-(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)-3-phenylguanidine | C17H15N5O

1-(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)-3-phenylguanidine

  • Molecular FormulaC17H15N5O
  • Average mass305.334 Da
  • Monoisotopic mass305.127655 Da
  • ChemSpider ID1299370

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)-3-phenylguanidin [German] [ACD/IUPAC Name]
1-(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)-3-phenylguanidine [ACD/IUPAC Name]
1-(4-Oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)-3-phénylguanidine [French] [ACD/IUPAC Name]
Guanidine, N-(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)-N'-phenyl- [ACD/Index Name]
guanidine, N-(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)-N'-phenyl-
1-(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)-3-phenylguanidine
1-(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-phenylguanidine
2-(4-oxo-6-phenyl-1H-pyrimidin-2-yl)-1-phenylguanidine
2-{[imino(phenylamino)methyl]amino}-6-phenylhydropyrimidin-4-one
573971-92-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.3±29.6 °C
    Index of Refraction: 1.679
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 6.59
    ACD/KOC (pH 5.5): 93.59
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 12.86
    ACD/KOC (pH 7.4): 182.52
    Polar Surface Area: 89 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 233.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.39E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  774.4
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8902.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.5900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2656
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0332
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.52E-008 Pa (3.39E-010 mm Hg)
  Log Koa (Koawin est  ): 19.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.4 
       Octanol/air (Koa) model:  1.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7401 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.026E+005
      Log Koc:  5.307 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.354 (BCF = 2.259)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+017  hours   (4.179E+015 days)
    Half-Life from Model Lake : 1.094E+018  hours   (4.559E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.31e-010       1.54         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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